| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(F)(F)F)[N-]S(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl |
| Molar mass | 426.01785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.31901 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.2968 |
| InChI | InChI=1/C19H12ClF3NO3S/c20-16-6-2-4-8-18(16)27-13-9-11-14(12-10-13)28(25,26)24-17-7-3-1-5-15(17)19(21,22)23/h1-12H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2160.505211 |
| Input SMILES | Clc1ccccc1Oc1ccc(cc1)S(=O)(=O)[N-]c1ccccc1C(F)(F)F |
| Number of orbitals | 452 |
| Number of virtual orbitals | 343 |
| Standard InChI | InChI=1S/C19H12ClF3NO3S/c20-16-6-2-4-8-18(16)27-13-9-11-14(12-10-13)28(25,26)24-17-7-3-1-5-15(17)19(21,22)23/h1-12H |
| Total Energy | -2160.483072 |
| Entropy | 2.698440D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.482128 |
| Standard InChI Key | InChIKey=OJNIZEQESYPWIS-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S](=O)([N][C]1[CH][CH][CH][CH][C]1C(F)(F)F)[C]2[CH][CH][C]([CH][CH]2)O[C]3[CH][CH][CH][CH][C]3Cl |
| SMILES | Cl[C]1[CH][CH][CH][CH][C]1O[C]1[CH][CH][C]([CH][CH]1)[S@@]([N][C]1[CH][CH][CH][CH][C]1C(F)(F)F)([O])=O |
| Gibbs energy | -2160.562582 |
| Thermal correction to Energy | 0.318939 |
| Thermal correction to Enthalpy | 0.319883 |
| Thermal correction to Gibbs energy | 0.239429 |
